USER MOD reduce.3.24.130724 H: found=0, std=0, add=56, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 56 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 3 CYS SG : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 2.136 5.400 3.331 1.00 0.00 N ATOM 11 CA CYS A 2 1.908 4.028 2.886 1.00 0.00 C ATOM 12 C CYS A 2 2.062 3.878 1.371 1.00 0.00 C ATOM 13 O CYS A 2 2.700 2.927 0.944 1.00 0.00 O ATOM 14 CB CYS A 2 0.535 3.520 3.359 1.00 0.00 C ATOM 15 SG CYS A 2 0.570 1.975 4.315 1.00 0.00 S ATOM 0 HA CYS A 2 2.679 3.408 3.344 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.069 4.295 3.968 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.101 3.374 2.486 1.00 0.00 H new ATOM 20 N CYS A 3 1.591 4.837 0.566 1.00 0.00 N ATOM 21 CA CYS A 3 1.692 4.776 -0.893 1.00 0.00 C ATOM 22 C CYS A 3 3.116 4.488 -1.391 1.00 0.00 C ATOM 23 O CYS A 3 3.282 3.926 -2.476 1.00 0.00 O ATOM 24 CB CYS A 3 1.266 6.117 -1.489 1.00 0.00 C ATOM 25 SG CYS A 3 -0.493 6.513 -1.628 1.00 0.00 S ATOM 0 H CYS A 3 1.128 5.678 0.911 1.00 0.00 H new ATOM 0 HA CYS A 3 1.044 3.958 -1.209 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.731 6.902 -0.892 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.695 6.181 -2.489 1.00 0.00 H new ATOM 0 HG CYS A 3 -0.632 7.693 -2.155 1.00 0.00 H new ATOM 30 N SER A 4 4.134 4.925 -0.648 1.00 0.00 N ATOM 31 CA SER A 4 5.535 4.807 -1.008 1.00 0.00 C ATOM 32 C SER A 4 6.143 3.458 -0.578 1.00 0.00 C ATOM 33 O SER A 4 7.235 3.118 -1.032 1.00 0.00 O ATOM 34 CB SER A 4 6.276 6.009 -0.414 1.00 0.00 C ATOM 35 OG SER A 4 5.642 7.230 -0.786 1.00 0.00 O ATOM 0 H SER A 4 3.993 5.386 0.251 1.00 0.00 H new ATOM 0 HA SER A 4 5.638 4.818 -2.093 1.00 0.00 H new ATOM 0 HB2 SER A 4 6.303 5.924 0.672 1.00 0.00 H new ATOM 0 HB3 SER A 4 7.310 6.011 -0.759 1.00 0.00 H new ATOM 0 HG SER A 4 6.130 7.984 -0.395 1.00 0.00 H new ATOM 41 N ASP A 5 5.458 2.653 0.239 1.00 0.00 N ATOM 42 CA ASP A 5 5.712 1.217 0.363 1.00 0.00 C ATOM 43 C ASP A 5 4.941 0.545 -0.772 1.00 0.00 C ATOM 44 O ASP A 5 3.721 0.682 -0.815 1.00 0.00 O ATOM 45 CB ASP A 5 5.214 0.679 1.718 1.00 0.00 C ATOM 46 CG ASP A 5 5.016 -0.845 1.743 1.00 0.00 C ATOM 47 OD1 ASP A 5 5.803 -1.590 1.112 1.00 0.00 O ATOM 48 OD2 ASP A 5 4.091 -1.307 2.449 1.00 0.00 O ATOM 0 H ASP A 5 4.703 2.985 0.839 1.00 0.00 H new ATOM 0 HA ASP A 5 6.781 1.012 0.308 1.00 0.00 H new ATOM 0 HB2 ASP A 5 5.928 0.956 2.494 1.00 0.00 H new ATOM 0 HB3 ASP A 5 4.270 1.163 1.966 1.00 0.00 H new ATOM 53 N PRO A 6 5.574 -0.193 -1.696 1.00 0.00 N ATOM 54 CA PRO A 6 4.855 -0.795 -2.815 1.00 0.00 C ATOM 55 C PRO A 6 3.774 -1.792 -2.382 1.00 0.00 C ATOM 56 O PRO A 6 2.787 -1.987 -3.096 1.00 0.00 O ATOM 57 CB PRO A 6 5.929 -1.431 -3.700 1.00 0.00 C ATOM 58 CG PRO A 6 7.119 -1.627 -2.764 1.00 0.00 C ATOM 59 CD PRO A 6 6.995 -0.475 -1.774 1.00 0.00 C ATOM 0 HA PRO A 6 4.289 -0.039 -3.359 1.00 0.00 H new ATOM 0 HB2 PRO A 6 5.591 -2.379 -4.118 1.00 0.00 H new ATOM 0 HB3 PRO A 6 6.186 -0.786 -4.540 1.00 0.00 H new ATOM 0 HG2 PRO A 6 7.078 -2.593 -2.261 1.00 0.00 H new ATOM 0 HG3 PRO A 6 8.064 -1.590 -3.305 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.396 -0.749 -0.798 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.552 0.398 -2.114 1.00 0.00 H new ATOM 67 N ARG A 7 3.908 -2.392 -1.197 1.00 0.00 N ATOM 68 CA ARG A 7 2.895 -3.284 -0.629 1.00 0.00 C ATOM 69 C ARG A 7 1.703 -2.525 -0.036 1.00 0.00 C ATOM 70 O ARG A 7 0.651 -3.107 0.232 1.00 0.00 O ATOM 71 CB ARG A 7 3.566 -4.215 0.375 1.00 0.00 C ATOM 72 CG ARG A 7 2.828 -5.539 0.613 1.00 0.00 C ATOM 73 CD ARG A 7 3.244 -6.206 1.928 1.00 0.00 C ATOM 74 NE ARG A 7 4.699 -6.397 2.054 1.00 0.00 N ATOM 75 CZ ARG A 7 5.304 -7.073 3.036 1.00 0.00 C ATOM 76 NH1 ARG A 7 4.596 -7.670 3.990 1.00 0.00 N ATOM 77 NH2 ARG A 7 6.627 -7.149 3.060 1.00 0.00 N ATOM 0 H ARG A 7 4.727 -2.272 -0.601 1.00 0.00 H new ATOM 0 HA ARG A 7 2.464 -3.885 -1.430 1.00 0.00 H new ATOM 0 HB2 ARG A 7 4.576 -4.435 0.028 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.663 -3.692 1.327 1.00 0.00 H new ATOM 0 HG2 ARG A 7 1.753 -5.357 0.624 1.00 0.00 H new ATOM 0 HG3 ARG A 7 3.028 -6.218 -0.216 1.00 0.00 H new ATOM 0 HD2 ARG A 7 2.891 -5.599 2.762 1.00 0.00 H new ATOM 0 HD3 ARG A 7 2.750 -7.174 2.007 1.00 0.00 H new ATOM 0 HE ARG A 7 5.292 -5.981 1.336 1.00 0.00 H new ATOM 0 HH11 ARG A 7 3.578 -7.616 3.979 1.00 0.00 H new ATOM 0 HH12 ARG A 7 5.071 -8.182 4.733 1.00 0.00 H new ATOM 0 HH21 ARG A 7 7.177 -6.693 2.332 1.00 0.00 H new ATOM 0 HH22 ARG A 7 7.095 -7.663 3.806 1.00 0.00 H new ATOM 91 N CYS A 8 1.827 -1.214 0.106 1.00 0.00 N ATOM 92 CA CYS A 8 0.829 -0.265 0.582 1.00 0.00 C ATOM 93 C CYS A 8 0.557 0.867 -0.396 1.00 0.00 C ATOM 94 O CYS A 8 -0.019 1.889 -0.031 1.00 0.00 O ATOM 95 CB CYS A 8 1.170 0.216 1.993 1.00 0.00 C ATOM 96 SG CYS A 8 -0.234 0.584 3.064 1.00 0.00 S ATOM 0 H CYS A 8 2.702 -0.746 -0.129 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.121 -0.796 0.643 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.781 -0.546 2.477 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.784 1.113 1.911 1.00 0.00 H new ATOM 101 N ALA A 9 0.889 0.634 -1.664 1.00 0.00 N ATOM 102 CA ALA A 9 0.322 1.385 -2.765 1.00 0.00 C ATOM 103 C ALA A 9 -1.183 1.149 -2.762 1.00 0.00 C ATOM 104 O ALA A 9 -1.959 2.105 -2.735 1.00 0.00 O ATOM 105 CB ALA A 9 0.945 0.944 -4.087 1.00 0.00 C ATOM 0 H ALA A 9 1.558 -0.081 -1.949 1.00 0.00 H new ATOM 0 HA ALA A 9 0.530 2.449 -2.650 1.00 0.00 H new ATOM 0 HB1 ALA A 9 0.508 1.518 -4.904 1.00 0.00 H new ATOM 0 HB2 ALA A 9 2.021 1.116 -4.057 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.751 -0.117 -4.245 1.00 0.00 H new ATOM 111 N TRP A 10 -1.603 -0.120 -2.782 1.00 0.00 N ATOM 112 CA TRP A 10 -3.006 -0.454 -2.729 1.00 0.00 C ATOM 113 C TRP A 10 -3.611 0.002 -1.410 1.00 0.00 C ATOM 114 O TRP A 10 -2.968 -0.059 -0.359 1.00 0.00 O ATOM 115 CB TRP A 10 -3.222 -1.939 -3.006 1.00 0.00 C ATOM 116 CG TRP A 10 -3.557 -2.850 -1.866 1.00 0.00 C ATOM 117 CD1 TRP A 10 -2.732 -3.198 -0.853 1.00 0.00 C ATOM 118 CD2 TRP A 10 -4.801 -3.573 -1.636 1.00 0.00 C ATOM 119 NE1 TRP A 10 -3.375 -4.099 -0.027 1.00 0.00 N ATOM 120 CE2 TRP A 10 -4.651 -4.375 -0.466 1.00 0.00 C ATOM 121 CE3 TRP A 10 -6.028 -3.663 -2.325 1.00 0.00 C ATOM 122 CZ2 TRP A 10 -5.667 -5.225 -0.005 1.00 0.00 C ATOM 123 CZ3 TRP A 10 -7.050 -4.519 -1.877 1.00 0.00 C ATOM 124 CH2 TRP A 10 -6.877 -5.292 -0.717 1.00 0.00 C ATOM 0 H TRP A 10 -0.980 -0.926 -2.835 1.00 0.00 H new ATOM 0 HA TRP A 10 -3.532 0.083 -3.518 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -4.023 -2.023 -3.741 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -2.316 -2.321 -3.477 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -1.727 -2.829 -0.712 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.956 -4.510 0.807 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -6.185 -3.065 -3.211 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -5.522 -5.820 0.885 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -7.976 -4.583 -2.430 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -7.672 -5.937 -0.373 1.00 0.00 H new